CID 146684811

Anabaenopeptin 877a

Structural Information

Molecular Formula
C43H63N11O9
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)CC(=O)NC)CCC3=CC=CC=C3
InChI
InChI=1S/C43H63N11O9/c1-4-26(2)35-40(60)49-30(21-20-27-14-7-5-8-15-27)37(57)51-33(25-34(55)46-3)39(59)50-32(24-28-16-9-6-10-17-28)36(56)47-22-12-11-18-29(38(58)54-35)52-43(63)53-31(41(61)62)19-13-23-48-42(44)45/h5-10,14-17,26,29-33,35H,4,11-13,18-25H2,1-3H3,(H,46,55)(H,47,56)(H,49,60)(H,50,59)(H,51,57)(H,54,58)(H,61,62)(H4,44,45,48)(H2,52,53,63)
InChIKey
KEYICRLKLZSNGH-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-12-butan-2-yl-6-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

877.481 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.48828 294.8
[M+Na]+ 900.47022 294.5
[M-H]- 876.47372 286.2
[M+NH4]+ 895.51482 291.9
[M+K]+ 916.44416 279.1
[M+H-H2O]+ 860.47826 261.0
[M+HCOO]- 922.47920 292.0
[M+CH3COO]- 936.49485 294.3
[M+Na-2H]- 898.45567 312.7
[M]+ 877.48045 313.2
[M]- 877.48155 313.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.